Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.110 |
|
|
|
2 |
S |
0.021 |
|
|
|
3 |
O |
-0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.322 |
-0.540 |
0.000 |
0.628 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.447 |
-0.155 |
0.000 |
y |
-0.155 |
-22.739 |
0.000 |
z |
0.000 |
0.000 |
-22.592 |
|
Traceless |
| x | y | z |
x |
-1.781 |
-0.155 |
0.000 |
y |
-0.155 |
0.780 |
0.000 |
z |
0.000 |
0.000 |
1.001 |
|
Polar |
3z2-r2 | 2.001 |
x2-y2 | -1.707 |
xy | -0.155 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.099 |
2.037 |
0.000 |
y |
2.037 |
6.239 |
0.000 |
z |
0.000 |
0.000 |
2.581 |
<r2> (average value of r
2) Å
2
<r2> |
53.864 |
(<r2>)1/2 |
7.339 |